REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ouz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTKAEMSEY LFDKLGLSKR DAKELVELFF EEIRRALENG EQVKLSGFGN DATA SEQUENCE FDLRDKNQRP GRNPKTGEDI PITARRVVTF RPGQKLKSRV ENASPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 L N 1.764 122.979 121.223 -0.013 0.000 2.455 3 L HA 0.600 4.940 4.340 0.000 0.000 0.272 3 L C 0.678 177.541 176.870 -0.012 0.000 1.174 3 L CA 1.660 56.486 54.840 -0.023 0.000 0.869 3 L CB 0.387 42.433 42.059 -0.022 0.000 1.130 3 L HN 1.210 nan 8.230 nan 0.000 0.474 4 T N 0.743 115.290 114.554 -0.010 0.000 2.864 4 T HA 0.431 4.781 4.350 0.000 0.000 0.289 4 T C 0.812 175.530 174.700 0.031 0.000 1.082 4 T CA -0.805 61.294 62.100 -0.001 0.000 1.009 4 T CB 1.151 70.013 68.868 -0.009 0.000 1.234 4 T HN 0.572 nan 8.240 nan 0.000 0.526 5 K N 0.074 120.502 120.400 0.047 0.000 2.147 5 K HA -0.031 4.289 4.320 0.000 0.000 0.205 5 K C 2.499 179.135 176.600 0.060 0.000 1.049 5 K CA 1.279 57.624 56.287 0.097 0.000 0.936 5 K CB -0.585 31.976 32.500 0.101 0.000 0.722 5 K HN 0.662 nan 8.250 nan 0.000 0.446 6 A N 1.899 124.739 122.820 0.032 0.000 1.883 6 A HA -0.235 4.085 4.320 0.000 0.000 0.217 6 A C 1.965 179.570 177.584 0.034 0.000 1.186 6 A CA 1.629 53.680 52.037 0.023 0.000 0.624 6 A CB -0.428 18.578 19.000 0.009 0.000 0.822 6 A HN 0.303 nan 8.150 nan 0.000 0.444 7 E N -0.761 119.455 120.200 0.026 0.000 2.077 7 E HA -0.174 4.176 4.350 0.000 0.000 0.193 7 E C 2.149 178.763 176.600 0.024 0.000 0.989 7 E CA 1.445 57.862 56.400 0.027 0.000 0.800 7 E CB -0.274 29.409 29.700 -0.030 0.000 0.746 7 E HN 0.660 nan 8.360 nan 0.000 0.452 8 M N 0.442 120.039 119.600 -0.006 0.000 2.117 8 M HA -0.161 4.319 4.480 0.000 0.000 0.262 8 M C 2.427 178.769 176.300 0.069 0.000 1.065 8 M CA 1.156 56.451 55.300 -0.009 0.000 1.114 8 M CB -0.118 32.490 32.600 0.013 0.000 1.361 8 M HN -0.028 nan 8.290 nan 0.000 0.408 9 S N 0.024 115.769 115.700 0.075 0.000 2.382 9 S HA -0.171 4.299 4.470 0.000 0.000 0.228 9 S C 1.712 176.396 174.600 0.141 0.000 1.027 9 S CA 1.505 59.757 58.200 0.086 0.000 0.991 9 S CB -0.279 62.953 63.200 0.053 0.000 0.823 9 S HN 0.399 nan 8.310 nan 0.000 0.469 10 E N 0.864 121.159 120.200 0.159 0.000 2.028 10 E HA -0.132 4.218 4.350 0.000 0.000 0.191 10 E C 1.661 178.449 176.600 0.312 0.000 0.988 10 E CA 1.386 57.919 56.400 0.223 0.000 0.799 10 E CB -0.517 29.309 29.700 0.210 0.000 0.755 10 E HN 0.508 nan 8.360 nan 0.000 0.447 11 Y N 0.543 120.888 120.300 0.075 0.000 2.193 11 Y HA -0.168 4.382 4.550 0.001 0.000 0.285 11 Y C 2.208 178.133 175.900 0.042 0.000 1.166 11 Y CA 1.369 59.498 58.100 0.048 0.000 1.181 11 Y CB -0.438 38.031 38.460 0.016 0.000 0.976 11 Y HN 0.096 nan 8.280 nan 0.000 0.520 12 L N -2.170 119.175 121.223 0.203 0.000 2.141 12 L HA -0.218 4.122 4.340 0.000 0.000 0.209 12 L C 2.216 179.156 176.870 0.116 0.000 1.094 12 L CA 1.052 55.959 54.840 0.111 0.000 0.763 12 L CB -0.589 41.519 42.059 0.081 0.000 0.908 12 L HN 0.166 nan 8.230 nan 0.000 0.437 13 F N 0.922 120.884 119.950 0.020 0.000 2.128 13 F HA -0.163 4.364 4.527 -0.000 0.000 0.295 13 F C 2.173 177.963 175.800 -0.017 0.000 1.100 13 F CA 1.468 59.470 58.000 0.003 0.000 1.260 13 F CB -0.094 38.913 39.000 0.012 0.000 1.009 13 F HN 0.089 nan 8.300 nan 0.000 0.476 14 D N 0.567 120.955 120.400 -0.021 0.000 2.092 14 D HA -0.130 4.510 4.640 0.000 0.000 0.203 14 D C 2.163 178.359 176.300 -0.173 0.000 0.978 14 D CA 1.279 55.189 54.000 -0.150 0.000 0.861 14 D CB -0.608 40.139 40.800 -0.088 0.000 1.005 14 D HN 0.242 nan 8.370 nan 0.000 0.450 15 K N 0.383 120.702 120.400 -0.135 0.000 2.059 15 K HA -0.103 4.217 4.320 0.000 0.000 0.212 15 K C 2.096 178.638 176.600 -0.095 0.000 1.050 15 K CA 1.013 57.231 56.287 -0.114 0.000 0.927 15 K CB -0.128 32.320 32.500 -0.087 0.000 0.714 15 K HN 0.162 nan 8.250 nan 0.000 0.447 16 L N -0.502 120.671 121.223 -0.084 0.000 2.640 16 L HA 0.209 4.549 4.340 0.000 0.000 0.230 16 L C 0.571 177.372 176.870 -0.114 0.000 1.123 16 L CA -0.150 54.642 54.840 -0.078 0.000 0.900 16 L CB 0.223 42.255 42.059 -0.046 0.000 1.146 16 L HN 0.304 nan 8.230 nan 0.000 0.484 17 G N 2.237 110.919 108.800 -0.197 0.000 2.363 17 G HA2 -0.251 3.710 3.960 0.000 0.000 0.286 17 G HA3 -0.251 3.710 3.960 0.000 0.000 0.286 17 G C -0.345 174.442 174.900 -0.188 0.000 0.975 17 G CA 0.172 45.094 45.100 -0.295 0.000 1.309 17 G HN 0.238 nan 8.290 nan 0.000 0.491 18 L N 0.390 121.542 121.223 -0.119 0.000 2.319 18 L HA 0.701 5.041 4.340 0.000 0.000 0.267 18 L C 1.196 178.167 176.870 0.169 0.000 1.011 18 L CA -0.813 54.039 54.840 0.020 0.000 0.818 18 L CB 1.910 43.999 42.059 0.049 0.000 1.316 18 L HN 0.513 nan 8.230 nan 0.000 0.432 19 S N -0.205 115.585 115.700 0.150 0.000 2.568 19 S HA 0.065 4.535 4.470 0.000 0.000 0.282 19 S C 0.671 175.403 174.600 0.219 0.000 1.338 19 S CA -0.397 57.923 58.200 0.201 0.000 1.045 19 S CB 0.620 63.883 63.200 0.104 0.000 0.873 19 S HN 0.665 nan 8.310 nan 0.000 0.516 20 K N 1.064 121.562 120.400 0.162 0.000 2.442 20 K HA -0.107 4.213 4.320 0.000 0.000 0.198 20 K C 2.200 178.809 176.600 0.015 0.000 1.044 20 K CA 0.831 57.117 56.287 -0.002 0.000 0.948 20 K CB -0.133 32.240 32.500 -0.211 0.000 0.762 20 K HN 0.685 nan 8.250 nan 0.000 0.472 21 R N 1.271 121.794 120.500 0.039 0.000 2.057 21 R HA -0.097 4.243 4.340 0.000 0.000 0.224 21 R C 1.239 177.562 176.300 0.038 0.000 1.136 21 R CA 1.419 57.536 56.100 0.028 0.000 0.968 21 R CB 0.075 30.391 30.300 0.027 0.000 0.863 21 R HN 0.085 nan 8.270 nan 0.000 0.433 22 D N 0.735 121.166 120.400 0.050 0.000 2.117 22 D HA -0.096 4.544 4.640 0.000 0.000 0.198 22 D C 1.681 178.011 176.300 0.050 0.000 0.982 22 D CA 1.387 55.414 54.000 0.045 0.000 0.828 22 D CB -0.117 40.709 40.800 0.043 0.000 0.967 22 D HN 0.384 nan 8.370 nan 0.000 0.464 23 A N 0.819 123.685 122.820 0.076 0.000 2.125 23 A HA -0.171 4.149 4.320 0.000 0.000 0.219 23 A C 2.049 179.668 177.584 0.059 0.000 1.156 23 A CA 1.264 53.350 52.037 0.082 0.000 0.671 23 A CB -0.272 18.819 19.000 0.152 0.000 0.794 23 A HN 0.136 nan 8.150 nan 0.000 0.459 24 K N -0.456 119.972 120.400 0.047 0.000 2.121 24 K HA -0.013 4.307 4.320 0.000 0.000 0.203 24 K C 2.019 178.648 176.600 0.048 0.000 1.041 24 K CA 0.885 57.196 56.287 0.041 0.000 0.969 24 K CB -0.174 32.340 32.500 0.023 0.000 0.799 24 K HN 0.473 nan 8.250 nan 0.000 0.456 25 E N 1.028 121.253 120.200 0.041 0.000 2.051 25 E HA -0.192 4.158 4.350 0.000 0.000 0.192 25 E C 2.117 178.746 176.600 0.049 0.000 0.991 25 E CA 1.008 57.433 56.400 0.042 0.000 0.799 25 E CB -0.055 29.664 29.700 0.032 0.000 0.748 25 E HN 0.297 nan 8.360 nan 0.000 0.449 26 L N 0.487 121.733 121.223 0.038 0.000 2.021 26 L HA -0.263 4.077 4.340 0.000 0.000 0.215 26 L C 2.606 179.502 176.870 0.043 0.000 1.074 26 L CA 1.288 56.144 54.840 0.027 0.000 0.760 26 L CB -0.514 41.544 42.059 -0.001 0.000 0.889 26 L HN 0.155 nan 8.230 nan 0.000 0.433 27 V N -0.263 119.681 119.914 0.050 0.000 2.255 27 V HA -0.323 3.797 4.120 0.000 0.000 0.247 27 V C 2.510 178.729 176.094 0.207 0.000 1.051 27 V CA 2.162 64.520 62.300 0.096 0.000 1.018 27 V CB -0.572 31.331 31.823 0.133 0.000 0.641 27 V HN 0.472 nan 8.190 nan 0.000 0.445 28 E N 0.476 120.785 120.200 0.181 0.000 2.049 28 E HA -0.236 4.114 4.350 0.000 0.000 0.198 28 E C 2.025 178.712 176.600 0.145 0.000 1.007 28 E CA 1.760 58.271 56.400 0.185 0.000 0.809 28 E CB -0.594 29.169 29.700 0.105 0.000 0.749 28 E HN 0.531 nan 8.360 nan 0.000 0.450 29 L N -0.272 121.008 121.223 0.096 0.000 2.013 29 L HA -0.177 4.163 4.340 0.000 0.000 0.212 29 L C 2.369 179.269 176.870 0.050 0.000 1.073 29 L CA 1.527 56.403 54.840 0.060 0.000 0.753 29 L CB -0.605 41.483 42.059 0.049 0.000 0.890 29 L HN 0.222 nan 8.230 nan 0.000 0.432 30 F N 0.518 120.391 119.950 -0.128 0.000 2.043 30 F HA -0.332 4.195 4.527 -0.000 0.000 0.297 30 F C 2.138 177.769 175.800 -0.283 0.000 1.118 30 F CA 1.785 59.623 58.000 -0.269 0.000 1.202 30 F CB -0.665 38.057 39.000 -0.464 0.000 0.965 30 F HN -0.089 nan 8.300 nan 0.000 0.482 31 F N 0.591 120.380 119.950 -0.270 0.000 2.186 31 F HA -0.067 4.460 4.527 0.000 0.000 0.299 31 F C 2.504 178.139 175.800 -0.274 0.000 1.090 31 F CA 1.477 59.240 58.000 -0.395 0.000 1.307 31 F CB -1.170 37.717 39.000 -0.187 0.000 1.019 31 F HN 0.057 nan 8.300 nan 0.000 0.489 32 E N 0.713 120.929 120.200 0.026 0.000 2.110 32 E HA -0.233 4.117 4.350 0.000 0.000 0.193 32 E C 1.965 178.526 176.600 -0.065 0.000 0.988 32 E CA 1.318 57.711 56.400 -0.011 0.000 0.804 32 E CB -0.190 29.518 29.700 0.012 0.000 0.745 32 E HN 0.244 nan 8.360 nan 0.000 0.458 33 E N -0.135 120.004 120.200 -0.101 0.000 2.152 33 E HA -0.036 4.314 4.350 0.000 0.000 0.192 33 E C 1.882 178.388 176.600 -0.157 0.000 0.983 33 E CA 0.989 57.325 56.400 -0.107 0.000 0.818 33 E CB -0.183 29.462 29.700 -0.091 0.000 0.758 33 E HN 0.439 nan 8.360 nan 0.000 0.467 34 I N -0.188 120.224 120.570 -0.262 0.000 2.233 34 I HA -0.205 3.965 4.170 0.000 0.000 0.243 34 I C 2.472 178.461 176.117 -0.213 0.000 1.093 34 I CA 0.793 61.904 61.300 -0.314 0.000 1.380 34 I CB -0.250 37.430 38.000 -0.533 0.000 1.067 34 I HN 0.047 nan 8.210 nan 0.000 0.413 35 R N 0.672 121.075 120.500 -0.161 0.000 2.080 35 R HA -0.171 4.169 4.340 0.000 0.000 0.236 35 R C 2.490 178.748 176.300 -0.071 0.000 1.137 35 R CA 1.557 57.596 56.100 -0.102 0.000 0.943 35 R CB -0.374 29.885 30.300 -0.069 0.000 0.846 35 R HN 0.324 nan 8.270 nan 0.000 0.431 36 R N 0.229 120.692 120.500 -0.063 0.000 2.132 36 R HA -0.203 4.137 4.340 0.000 0.000 0.233 36 R C 2.394 178.672 176.300 -0.037 0.000 1.125 36 R CA 1.843 57.918 56.100 -0.042 0.000 0.914 36 R CB -0.720 29.558 30.300 -0.037 0.000 0.845 36 R HN 0.267 nan 8.270 nan 0.000 0.431 37 A N 1.055 123.848 122.820 -0.046 0.000 1.971 37 A HA -0.216 4.104 4.320 0.000 0.000 0.222 37 A C 2.225 179.799 177.584 -0.017 0.000 1.182 37 A CA 1.640 53.659 52.037 -0.030 0.000 0.649 37 A CB -0.705 18.272 19.000 -0.037 0.000 0.818 37 A HN 0.264 nan 8.150 nan 0.000 0.458 38 L N -0.599 120.607 121.223 -0.029 0.000 2.072 38 L HA -0.184 4.156 4.340 0.000 0.000 0.205 38 L C 2.739 179.610 176.870 0.001 0.000 1.079 38 L CA 1.619 56.456 54.840 -0.005 0.000 0.752 38 L CB -0.624 41.426 42.059 -0.015 0.000 0.906 38 L HN 0.747 nan 8.230 nan 0.000 0.436 39 E N -0.015 120.179 120.200 -0.010 0.000 2.268 39 E HA -0.220 4.130 4.350 0.000 0.000 0.195 39 E C 1.011 177.611 176.600 -0.001 0.000 0.995 39 E CA 1.379 57.776 56.400 -0.005 0.000 0.836 39 E CB -0.311 29.383 29.700 -0.010 0.000 0.763 39 E HN 0.437 nan 8.360 nan 0.000 0.491 40 N N 0.244 118.944 118.700 -0.002 0.000 2.370 40 N HA 0.139 4.879 4.740 0.000 0.000 0.198 40 N C 0.585 176.099 175.510 0.007 0.000 1.156 40 N CA 0.745 53.796 53.050 0.001 0.000 0.839 40 N CB 0.979 39.465 38.487 -0.001 0.000 0.989 40 N HN 0.405 nan 8.380 nan 0.000 0.468 41 G N 0.531 109.338 108.800 0.011 0.000 2.155 41 G HA2 -0.350 3.610 3.960 0.000 0.000 0.257 41 G HA3 -0.350 3.610 3.960 0.000 0.000 0.257 41 G C -0.018 174.895 174.900 0.022 0.000 0.983 41 G CA 0.398 45.508 45.100 0.017 0.000 0.676 41 G HN 0.521 nan 8.290 nan 0.000 0.528 42 E N 0.140 120.353 120.200 0.021 0.000 2.266 42 E HA 0.504 4.854 4.350 0.000 0.000 0.277 42 E C 0.439 177.065 176.600 0.043 0.000 1.018 42 E CA -0.731 55.685 56.400 0.027 0.000 0.840 42 E CB 0.511 30.222 29.700 0.019 0.000 1.082 42 E HN 0.374 nan 8.360 nan 0.000 0.395 43 Q N 2.715 122.546 119.800 0.052 0.000 2.327 43 Q HA 0.254 4.594 4.340 0.000 0.000 0.254 43 Q C -1.278 174.779 176.000 0.095 0.000 0.952 43 Q CA -0.574 55.276 55.803 0.079 0.000 0.884 43 Q CB 1.173 29.949 28.738 0.064 0.000 1.224 43 Q HN 0.392 nan 8.270 nan 0.000 0.422 44 V N 4.921 124.930 119.914 0.159 0.000 2.334 44 V HA 0.323 4.443 4.120 0.000 0.000 0.281 44 V C -0.664 175.580 176.094 0.249 0.000 1.016 44 V CA -0.606 61.806 62.300 0.188 0.000 0.832 44 V CB 1.218 33.159 31.823 0.197 0.000 0.999 44 V HN 0.714 nan 8.190 nan 0.000 0.439 45 K N 6.237 126.740 120.400 0.171 0.000 2.389 45 K HA 0.576 4.896 4.320 0.000 0.000 0.261 45 K C -1.084 175.620 176.600 0.173 0.000 1.014 45 K CA -0.438 55.941 56.287 0.153 0.000 0.920 45 K CB 1.736 34.288 32.500 0.087 0.000 1.149 45 K HN 0.538 nan 8.250 nan 0.000 0.444 46 L N 2.547 123.918 121.223 0.248 0.000 2.287 46 L HA 0.181 4.521 4.340 0.000 0.000 0.280 46 L C 0.516 177.524 176.870 0.230 0.000 1.055 46 L CA -0.566 54.430 54.840 0.260 0.000 0.863 46 L CB 1.253 43.541 42.059 0.383 0.000 1.245 46 L HN 0.577 nan 8.230 nan 0.000 0.432 47 S N 2.082 117.872 115.700 0.151 0.000 2.558 47 S HA 0.251 4.721 4.470 0.000 0.000 0.293 47 S C 1.341 176.031 174.600 0.150 0.000 1.292 47 S CA 1.013 59.284 58.200 0.117 0.000 1.063 47 S CB 0.488 63.736 63.200 0.080 0.000 0.831 47 S HN 1.003 nan 8.310 nan 0.000 0.499 48 G N 3.415 112.293 108.800 0.131 0.000 2.253 48 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 48 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 48 G C 0.346 175.394 174.900 0.247 0.000 0.998 48 G CA 0.578 45.769 45.100 0.151 0.000 0.621 48 G HN 0.748 nan 8.290 nan 0.000 0.524 49 F N 0.720 120.729 119.950 0.098 0.000 2.129 49 F HA 0.588 5.117 4.527 0.002 0.000 0.234 49 F C 1.371 177.243 175.800 0.120 0.000 1.092 49 F CA 2.014 60.109 58.000 0.158 0.000 1.242 49 F CB 0.641 39.785 39.000 0.241 0.000 1.604 49 F HN 0.696 nan 8.300 nan 0.000 0.527 50 G N -0.067 108.869 108.800 0.226 0.000 2.430 50 G HA2 0.289 4.249 3.960 0.000 0.000 0.300 50 G HA3 0.289 4.249 3.960 0.000 0.000 0.300 50 G C -2.249 172.607 174.900 -0.074 0.000 1.330 50 G CA -0.920 44.049 45.100 -0.218 0.000 0.813 50 G HN 0.171 nan 8.290 nan 0.000 0.487 51 N N -0.431 118.055 118.700 -0.358 0.000 2.284 51 N HA 0.540 5.280 4.740 0.000 0.000 0.300 51 N C -1.598 173.802 175.510 -0.183 0.000 1.047 51 N CA -0.399 52.587 53.050 -0.106 0.000 0.821 51 N CB 1.969 40.410 38.487 -0.076 0.000 1.337 51 N HN 0.261 nan 8.380 nan 0.000 0.482 52 F N 1.167 121.209 119.950 0.153 0.000 2.309 52 F HA 0.263 4.791 4.527 0.001 0.000 0.366 52 F C 0.396 176.248 175.800 0.087 0.000 1.104 52 F CA -0.714 57.391 58.000 0.175 0.000 1.179 52 F CB 0.435 39.546 39.000 0.185 0.000 1.437 52 F HN 0.120 nan 8.300 nan 0.000 0.528 53 D N 3.208 123.697 120.400 0.150 0.000 2.253 53 D HA 0.421 5.061 4.640 0.000 0.000 0.249 53 D C -0.048 176.309 176.300 0.096 0.000 1.049 53 D CA -0.267 53.790 54.000 0.095 0.000 0.929 53 D CB 2.229 43.047 40.800 0.031 0.000 1.176 53 D HN 0.290 nan 8.370 nan 0.000 0.437 54 L N 1.484 122.751 121.223 0.072 0.000 2.307 54 L HA 0.480 4.820 4.340 0.000 0.000 0.284 54 L C 0.445 177.339 176.870 0.040 0.000 1.023 54 L CA -0.643 54.233 54.840 0.060 0.000 0.810 54 L CB 1.178 43.268 42.059 0.053 0.000 1.231 54 L HN 0.064 nan 8.230 nan 0.000 0.423 55 R N 1.837 122.359 120.500 0.035 0.000 2.686 55 R HA 0.408 4.748 4.340 0.000 0.000 0.286 55 R C -1.464 174.848 176.300 0.021 0.000 0.969 55 R CA -0.951 55.164 56.100 0.024 0.000 0.898 55 R CB 2.338 32.651 30.300 0.020 0.000 1.183 55 R HN 0.479 nan 8.270 nan 0.000 0.456 56 D N 3.364 123.773 120.400 0.016 0.000 2.412 56 D HA 0.138 4.778 4.640 0.000 0.000 0.224 56 D C -0.451 175.856 176.300 0.011 0.000 1.093 56 D CA -0.303 53.705 54.000 0.014 0.000 0.850 56 D CB 1.389 42.196 40.800 0.012 0.000 1.046 56 D HN 0.027 nan 8.370 nan 0.000 0.507 57 K N 2.404 122.811 120.400 0.011 0.000 2.227 57 K HA 0.288 4.608 4.320 0.000 0.000 0.280 57 K C 0.603 177.208 176.600 0.008 0.000 1.041 57 K CA -0.695 55.597 56.287 0.009 0.000 0.905 57 K CB 1.417 33.924 32.500 0.010 0.000 1.068 57 K HN 0.239 nan 8.250 nan 0.000 0.470 58 N N 1.601 120.305 118.700 0.006 0.000 2.290 58 N HA -0.020 4.720 4.740 0.000 0.000 0.269 58 N C 0.237 175.749 175.510 0.005 0.000 1.295 58 N CA -0.240 52.813 53.050 0.005 0.000 0.932 58 N CB 0.437 38.926 38.487 0.004 0.000 1.128 58 N HN 0.456 nan 8.380 nan 0.000 0.532 59 Q N 0.344 120.147 119.800 0.004 0.000 2.299 59 Q HA 0.264 4.604 4.340 0.000 0.000 0.246 59 Q C -0.593 175.409 176.000 0.003 0.000 0.935 59 Q CA -0.404 55.401 55.803 0.004 0.000 0.887 59 Q CB 0.755 29.494 28.738 0.003 0.000 1.223 59 Q HN 0.555 nan 8.270 nan 0.000 0.439 60 R N 2.022 122.524 120.500 0.003 0.000 2.739 60 R HA 0.593 4.933 4.340 0.000 0.000 0.271 60 R C -2.919 173.383 176.300 0.002 0.000 1.010 60 R CA -2.124 53.977 56.100 0.003 0.000 0.897 60 R CB 1.083 31.385 30.300 0.003 0.000 1.236 60 R HN 0.413 nan 8.270 nan 0.000 0.466 61 P HA 0.122 nan 4.420 nan 0.000 0.267 61 P C -0.563 176.738 177.300 0.002 0.000 1.205 61 P CA 0.285 63.386 63.100 0.002 0.000 0.765 61 P CB 1.315 33.016 31.700 0.001 0.000 0.828 62 G N 2.635 111.436 108.800 0.002 0.000 3.086 62 G HA2 0.850 4.810 3.960 0.000 0.000 0.282 62 G HA3 0.850 4.810 3.960 0.000 0.000 0.282 62 G C -0.956 173.945 174.900 0.001 0.000 1.343 62 G CA -0.971 44.130 45.100 0.002 0.000 0.895 62 G HN 0.761 nan 8.290 nan 0.000 0.557 63 R N -1.458 119.043 120.500 0.001 0.000 2.789 63 R HA 0.334 4.674 4.340 0.000 0.000 0.279 63 R C -1.821 174.480 176.300 0.001 0.000 1.010 63 R CA -0.963 55.137 56.100 0.001 0.000 0.855 63 R CB 0.766 31.067 30.300 0.001 0.000 1.312 63 R HN 0.442 nan 8.270 nan 0.000 0.479 64 N N 1.192 119.892 118.700 0.000 0.000 2.469 64 N HA 0.207 4.947 4.740 0.000 0.000 0.239 64 N C -1.944 173.566 175.510 0.000 0.000 1.053 64 N CA -1.917 51.134 53.050 0.000 0.000 0.937 64 N CB 1.200 39.687 38.487 0.000 0.000 1.163 64 N HN 0.334 nan 8.380 nan 0.000 0.509 65 P HA -0.223 nan 4.420 nan 0.000 0.218 65 P C 1.172 178.472 177.300 0.000 0.000 1.154 65 P CA 1.411 64.511 63.100 0.000 0.000 0.872 65 P CB 0.456 32.156 31.700 0.000 0.000 0.790 66 K N -0.731 119.669 120.400 -0.000 0.000 1.973 66 K HA -0.091 4.229 4.320 0.000 0.000 0.212 66 K C 2.110 178.710 176.600 -0.000 0.000 1.047 66 K CA 2.340 58.626 56.287 -0.000 0.000 0.937 66 K CB -1.571 30.929 32.500 -0.000 0.000 0.721 66 K HN 0.342 nan 8.250 nan 0.000 0.440 67 T N -3.220 111.334 114.554 -0.000 0.000 3.139 67 T HA 0.222 4.572 4.350 0.000 0.000 0.226 67 T C 1.552 176.252 174.700 -0.000 0.000 1.010 67 T CA 0.998 63.098 62.100 -0.000 0.000 1.487 67 T CB -0.162 68.706 68.868 -0.000 0.000 1.204 67 T HN 0.320 nan 8.240 nan 0.000 0.437 68 G N 0.179 108.979 108.800 0.000 0.000 4.470 68 G HA2 0.015 3.975 3.960 0.000 0.000 0.220 68 G HA3 0.015 3.975 3.960 0.000 0.000 0.220 68 G C -0.241 174.659 174.900 0.000 0.000 0.780 68 G CA -0.144 44.956 45.100 0.000 0.000 0.977 68 G HN 0.707 nan 8.290 nan 0.000 0.749 69 E N 1.700 121.900 120.200 0.000 0.000 2.463 69 E HA 0.131 4.481 4.350 0.000 0.000 0.248 69 E C -0.646 175.954 176.600 0.000 0.000 1.106 69 E CA -0.201 56.200 56.400 0.000 0.000 0.946 69 E CB 0.066 29.766 29.700 0.000 0.000 0.971 69 E HN 0.256 nan 8.360 nan 0.000 0.478 70 D N 4.514 124.914 120.400 0.000 0.000 2.434 70 D HA 0.110 4.750 4.640 0.000 0.000 0.252 70 D C -0.383 175.918 176.300 0.001 0.000 1.185 70 D CA 0.696 54.696 54.000 0.001 0.000 0.886 70 D CB 0.348 41.148 40.800 0.001 0.000 1.148 70 D HN 0.333 nan 8.370 nan 0.000 0.483 71 I N 4.336 124.907 120.570 0.001 0.000 2.533 71 I HA 0.303 4.473 4.170 0.000 0.000 0.290 71 I C -2.331 173.787 176.117 0.001 0.000 1.056 71 I CA -2.387 58.914 61.300 0.001 0.000 1.057 71 I CB 2.643 40.643 38.000 0.001 0.000 1.240 71 I HN 0.134 nan 8.210 nan 0.000 0.423 72 P HA 0.249 nan 4.420 nan 0.000 0.282 72 P C -0.455 176.846 177.300 0.002 0.000 1.262 72 P CA -0.054 63.047 63.100 0.002 0.000 0.773 72 P CB 0.872 32.574 31.700 0.002 0.000 0.879 73 I N 3.921 124.492 120.570 0.003 0.000 2.389 73 I HA 0.007 4.177 4.170 0.000 0.000 0.295 73 I C 1.425 177.544 176.117 0.004 0.000 1.117 73 I CA -0.075 61.227 61.300 0.003 0.000 1.317 73 I CB -0.267 37.736 38.000 0.004 0.000 1.431 73 I HN 0.388 nan 8.210 nan 0.000 0.521 74 T N 3.686 118.242 114.554 0.003 0.000 2.923 74 T HA 0.172 4.522 4.350 0.000 0.000 0.304 74 T C 0.675 175.378 174.700 0.005 0.000 1.044 74 T CA -0.807 61.295 62.100 0.004 0.000 1.141 74 T CB 0.638 69.508 68.868 0.003 0.000 1.023 74 T HN 0.621 nan 8.240 nan 0.000 0.533 75 A N 3.763 126.586 122.820 0.005 0.000 2.475 75 A HA 0.543 4.863 4.320 0.000 0.000 0.239 75 A C 0.825 178.414 177.584 0.007 0.000 1.087 75 A CA -0.116 51.924 52.037 0.006 0.000 0.779 75 A CB -0.039 18.964 19.000 0.005 0.000 1.036 75 A HN 1.323 nan 8.150 nan 0.000 0.506 76 R N -0.510 119.995 120.500 0.008 0.000 2.829 76 R HA 0.515 4.855 4.340 0.000 0.000 0.284 76 R C -1.113 175.195 176.300 0.013 0.000 1.006 76 R CA -0.911 55.195 56.100 0.010 0.000 0.844 76 R CB 0.850 31.156 30.300 0.010 0.000 1.309 76 R HN 0.758 nan 8.270 nan 0.000 0.494 77 R N 1.720 122.229 120.500 0.015 0.000 2.337 77 R HA 0.463 4.803 4.340 0.000 0.000 0.319 77 R C -0.727 175.588 176.300 0.025 0.000 0.954 77 R CA -0.592 55.520 56.100 0.020 0.000 0.840 77 R CB 1.601 31.912 30.300 0.019 0.000 1.164 77 R HN 0.553 nan 8.270 nan 0.000 0.472 78 V N 1.581 121.513 119.914 0.031 0.000 2.732 78 V HA 0.614 4.734 4.120 0.000 0.000 0.310 78 V C -0.253 175.876 176.094 0.058 0.000 1.053 78 V CA -0.861 61.463 62.300 0.040 0.000 0.957 78 V CB 1.885 33.729 31.823 0.036 0.000 1.018 78 V HN 0.387 nan 8.190 nan 0.000 0.452 79 V N 3.628 123.588 119.914 0.077 0.000 2.432 79 V HA 0.601 4.721 4.120 0.000 0.000 0.275 79 V C 0.697 176.875 176.094 0.139 0.000 1.043 79 V CA 0.452 62.826 62.300 0.122 0.000 0.925 79 V CB 1.210 33.124 31.823 0.152 0.000 0.985 79 V HN 1.255 nan 8.190 nan 0.000 0.466 80 T N 1.906 116.544 114.554 0.141 0.000 2.942 80 T HA 0.743 5.093 4.350 0.000 0.000 0.289 80 T C -1.003 173.778 174.700 0.134 0.000 1.044 80 T CA -0.623 61.547 62.100 0.117 0.000 1.023 80 T CB 1.957 70.857 68.868 0.052 0.000 1.123 80 T HN 0.324 nan 8.240 nan 0.000 0.512 81 F N 1.637 121.521 119.950 -0.111 0.000 2.467 81 F HA 0.664 5.189 4.527 -0.003 0.000 0.336 81 F C -0.456 175.207 175.800 -0.227 0.000 1.123 81 F CA -1.309 56.516 58.000 -0.292 0.000 0.964 81 F CB 1.476 40.279 39.000 -0.329 0.000 1.136 81 F HN 0.438 nan 8.300 nan 0.000 0.447 82 R N 7.074 127.021 120.500 -0.922 0.000 2.335 82 R HA 0.323 4.663 4.340 0.000 0.000 0.302 82 R C -2.835 172.877 176.300 -0.980 0.000 1.147 82 R CA -2.273 53.400 56.100 -0.712 0.000 1.111 82 R CB 0.496 30.571 30.300 -0.374 0.000 1.122 82 R HN 0.420 nan 8.270 nan 0.000 0.557 83 P HA 0.034 nan 4.420 nan 0.000 0.268 83 P C 0.359 177.424 177.300 -0.391 0.000 1.205 83 P CA 0.043 62.691 63.100 -0.753 0.000 0.771 83 P CB 1.024 32.483 31.700 -0.401 0.000 0.858 84 G N 2.235 110.865 108.800 -0.284 0.000 2.562 84 G HA2 0.052 4.012 3.960 0.000 0.000 0.275 84 G HA3 0.052 4.012 3.960 0.000 0.000 0.275 84 G C 0.873 175.707 174.900 -0.111 0.000 1.196 84 G CA -0.310 44.694 45.100 -0.158 0.000 0.908 84 G HN 0.397 nan 8.290 nan 0.000 0.524 85 Q N -0.140 119.616 119.800 -0.073 0.000 2.030 85 Q HA -0.149 4.192 4.340 0.000 0.000 0.204 85 Q C 2.435 178.414 176.000 -0.034 0.000 0.986 85 Q CA 1.555 57.328 55.803 -0.050 0.000 0.843 85 Q CB -0.406 28.311 28.738 -0.035 0.000 0.904 85 Q HN 0.763 nan 8.270 nan 0.000 0.420 86 K N 0.244 120.632 120.400 -0.019 0.000 2.059 86 K HA -0.217 4.103 4.320 0.000 0.000 0.212 86 K C 2.136 178.737 176.600 0.002 0.000 1.050 86 K CA 1.421 57.709 56.287 0.002 0.000 0.927 86 K CB -0.246 32.268 32.500 0.023 0.000 0.714 86 K HN 0.094 nan 8.250 nan 0.000 0.447 87 L N 1.592 122.804 121.223 -0.018 0.000 2.027 87 L HA -0.137 4.203 4.340 0.000 0.000 0.206 87 L C 1.917 178.763 176.870 -0.040 0.000 1.074 87 L CA 1.806 56.626 54.840 -0.033 0.000 0.745 87 L CB -0.379 41.604 42.059 -0.127 0.000 0.898 87 L HN 0.086 nan 8.230 nan 0.000 0.433 88 K N -0.868 119.496 120.400 -0.059 0.000 2.113 88 K HA -0.149 4.171 4.320 0.000 0.000 0.208 88 K C 2.040 178.625 176.600 -0.024 0.000 1.047 88 K CA 1.648 57.906 56.287 -0.047 0.000 0.928 88 K CB -0.211 32.254 32.500 -0.059 0.000 0.716 88 K HN 0.353 nan 8.250 nan 0.000 0.446 89 S N 0.580 116.270 115.700 -0.017 0.000 2.387 89 S HA -0.045 4.425 4.470 0.000 0.000 0.226 89 S C 1.631 176.233 174.600 0.003 0.000 1.026 89 S CA 0.883 59.080 58.200 -0.006 0.000 0.972 89 S CB -0.032 63.166 63.200 -0.003 0.000 0.814 89 S HN 0.292 nan 8.310 nan 0.000 0.477 90 R N 0.394 120.899 120.500 0.009 0.000 2.280 90 R HA 0.097 4.437 4.340 0.000 0.000 0.207 90 R C 1.285 177.596 176.300 0.020 0.000 1.043 90 R CA 0.628 56.740 56.100 0.021 0.000 1.006 90 R CB -0.043 30.279 30.300 0.036 0.000 0.885 90 R HN 0.270 nan 8.270 nan 0.000 0.467 91 V N 0.633 120.553 119.914 0.010 0.000 3.455 91 V HA -0.087 4.033 4.120 0.000 0.000 0.250 91 V C 1.970 178.067 176.094 0.005 0.000 1.230 91 V CA 0.735 63.041 62.300 0.010 0.000 1.105 91 V CB 0.375 32.201 31.823 0.006 0.000 0.850 91 V HN 0.340 nan 8.190 nan 0.000 0.461 92 E N 1.696 121.896 120.200 0.000 0.000 2.187 92 E HA -0.297 4.053 4.350 0.000 0.000 0.199 92 E C 1.087 177.688 176.600 0.002 0.000 1.004 92 E CA 2.255 58.654 56.400 -0.001 0.000 0.813 92 E CB -0.467 29.230 29.700 -0.005 0.000 0.736 92 E HN 0.740 nan 8.360 nan 0.000 0.468 93 N N 0.518 119.221 118.700 0.006 0.000 2.321 93 N HA 0.288 5.029 4.740 0.000 0.000 0.242 93 N C -0.767 174.749 175.510 0.010 0.000 1.141 93 N CA -0.275 52.779 53.050 0.007 0.000 0.864 93 N CB 0.949 39.440 38.487 0.008 0.000 1.100 93 N HN 0.186 nan 8.380 nan 0.000 0.510 94 A N 0.688 123.514 122.820 0.011 0.000 2.407 94 A HA 0.268 4.588 4.320 0.000 0.000 0.248 94 A C 0.346 177.937 177.584 0.012 0.000 1.082 94 A CA 0.029 52.075 52.037 0.014 0.000 0.785 94 A CB 0.656 19.665 19.000 0.016 0.000 1.020 94 A HN 0.143 nan 8.150 nan 0.000 0.489 95 S N 2.534 118.242 115.700 0.014 0.000 2.532 95 S HA 0.510 4.980 4.470 0.000 0.000 0.318 95 S C -2.461 172.146 174.600 0.013 0.000 1.083 95 S CA -1.315 56.892 58.200 0.012 0.000 1.131 95 S CB -0.387 62.820 63.200 0.012 0.000 0.973 95 S HN 0.555 nan 8.310 nan 0.000 0.468 96 P HA 0.135 nan 4.420 nan 0.000 0.251 96 P C 0.251 177.558 177.300 0.011 0.000 1.154 96 P CA 0.490 63.596 63.100 0.011 0.000 0.805 96 P CB -0.024 31.681 31.700 0.008 0.000 0.759 97 K N 0.000 120.407 120.400 0.012 0.000 2.780 97 K HA 0.000 4.320 4.320 0.000 0.000 0.191 97 K CA 0.000 56.294 56.287 0.012 0.000 0.838 97 K CB 0.000 32.509 32.500 0.015 0.000 1.064 97 K HN 0.000 nan 8.250 nan 0.000 0.543